Interaction of the H2 molecule with carbon nanostructures: A DFT study

Dominik Nöger

Research output: ThesisMaster's Thesis

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On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to metal hydrides, are abundant nearly everywhere, and most importantly, can increase safety to existing storage solutions. Therefore, a great variety of theoretical studies were employed to study those materials. After a benchmark study of different van-der-Waals corrections to Generalized Gradient Approximation (GGA), the present Density Functional Theory (DFT) study employs Tkatchenko-Schäffler (TS) correction to study the influence of vacancy and Stone- Wales defects in graphene on the physisorption of the hydrogen molecule. Finally, the impact of different carbon nanotube diameters and geometries (zigzag & armchair confguration) on physisorption energetics and behavior is presented.
Translated title of the contributionWechselwirkung zwischen Kohlenstoffnanostrukturen und dem Wasserstoffmolekül: Eine DFT Studie
Original languageEnglish
Awarding Institution
  • Montanuniversität
  • Holec, David, Supervisor (internal)
Award date14 Dec 2018
Publication statusPublished - 2018

Bibliographical note

embargoed until null


  • Density Functional Theory
  • DFT
  • hydrogen
  • graphene
  • graphite
  • carbon
  • nanotubes
  • adsorption
  • physisorption

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